ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate

C14H19Cl2NO2 — CID 60862342

IUPACethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate
SMILESCCOC(=O)CCCCC(N)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H19Cl2NO2/c1-2-19-14(18)6-4-3-5-13(17)11-9-10(15)7-8-12(11)16/h7-9,13H,2-6,17H2,1H3
InChIKeySPAAZMMDHFGFTP-UHFFFAOYSA-N
MW304.22 g/mol
LogP4.12
Rot. Bonds7

About ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate

ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate (PubChem CID 60862342) has the molecular formula C14H19Cl2NO2 and a molecular weight of 304.22 g/mol. Its IUPAC name is ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate.

Molecular Properties

Compound Nameethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate
PubChem CID60862342
Molecular FormulaC14H19Cl2NO2
Molecular Weight304.22 g/mol
Exact Mass303.08
IUPAC Nameethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate
SMILESCCOC(=O)CCCCC(N)c1cc(Cl)ccc1Cl
InChIInChI=1S/C14H19Cl2NO2/c1-2-19-14(18)6-4-3-5-13(17)11-9-10(15)7-8-12(11)16/h7-9,13H,2-6,17H2,1H3
InChIKeySPAAZMMDHFGFTP-UHFFFAOYSA-N
XLogP4.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.22
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-amino-6-(4-chlorophenyl)hexanoate
CID 60860824
ethyl 6-amino-6-(2-chloro-4-methoxyphenyl)hexanoate
CID 60861847
5-amino-5-(2,5-dichlorophenyl)pentanoic acid
CID 43344691
ethyl 5-amino-5-(2,5-difluorophenyl)pentanoate
CID 60861649
ethyl 5-amino-5-(2-chloro-4,5-dimethoxyphenyl)pentanoate
CID 60860837
ethyl 6-amino-6-(4-propan-2-ylphenyl)hexanoate
CID 61023992
(1R)-1-(2,5-dichlorophenyl)pentane-1,5-diamine
CID 171202730
ethyl 6-amino-6-(5-chlorothiophen-2-yl)hexanoate
CID 60862670
ethyl 6-amino-6-(2-fluoro-4-methoxyphenyl)hexanoate
CID 60861338
ethyl 4-chloro-4-(5-chloro-2-methylphenyl)butanoate
CID 82366938
ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate
CID 82366891
(1R)-1-(2,5-dichlorophenyl)propane-1,3-diamine
CID 131122702

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate?
The IUPAC name of ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate (CID 60862342) is ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate.
What is the SMILES notation for ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate?
The canonical SMILES for ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate is CCOC(=O)CCCCC(N)c1cc(Cl)ccc1Cl.
What is the InChIKey of ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate?
The InChIKey is SPAAZMMDHFGFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2/c1-2-19-14(18)6-4-3-5-13(17)11-9-10(15)7-8-12(11)16/h7-9,13H,2-6,17H2,1H3.
What are the key properties of ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate?
ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate has a molecular weight of 304.22 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-6-(2,5-dichlorophenyl)hexanoate is sourced from PubChem (CID 60862342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).